!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26963.436978
!DATE
PBC    7.3977    7.3977    7.3977   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       7.397657095    7.397657095    3.698828548 CORE 0      al      Al  0.043
Al       7.397657095    3.698828548    7.397657095 CORE 0      al      Al  0.043
Fe       0.000000000    3.698828548    3.698828548 CORE 0      fe      Fe  1.971
Al       3.698828548    7.397657095    7.397657095 CORE 0      al      Al  0.043
Fe       3.698828548    0.000000000    3.698828548 CORE 0      fe      Fe  1.971
Fe       3.698828548    3.698828548    7.397657095 CORE 0      fe      Fe  1.971
Fe       3.698828548    3.698828548    3.698828548 CORE 0      fe      Fe  1.971
Fe       1.843617508    1.843617508    1.843617508 CORE 0      fe      Fe  1.971
Fe       1.843617508    1.843617508    5.554039587 CORE 0      fe      Fe  1.971
Fe       1.843617508    5.554039587    1.843617508 CORE 0      fe      Fe  1.971
Fe       1.843617508    5.554039587    5.554039587 CORE 0      fe      Fe  1.971
Fe       5.554039587    1.843617508    1.843617508 CORE 0      fe      Fe  1.971
Fe       5.554039587    1.843617508    5.554039587 CORE 0      fe      Fe  1.971
Fe       5.554039587    5.554039587    1.843617508 CORE 0      fe      Fe  1.971
Fe       5.554039587    5.554039587    5.554039587 CORE 0      fe      Fe  1.971
O        1.840540869    1.840540869    7.397657095 CORE 0      o       O   0.513
O        1.840505077    1.840505077    3.698828548 CORE 0      o       O   0.513
O        1.840540869    5.557116227    7.397657095 CORE 0      o       O   0.513
O        1.840505077    5.557152018    3.698828548 CORE 0      o       O   0.513
O        5.557116227    1.840540869    7.397657095 CORE 0      o       O   0.513
O        5.557152018    1.840505077    3.698828548 CORE 0      o       O   0.513
O        5.557116227    5.557116227    7.397657095 CORE 0      o       O   0.513
O        5.557152018    5.557152018    3.698828548 CORE 0      o       O   0.513
O        7.397657095    1.840540869    1.840540869 CORE 0      o       O   0.513
O        7.397657095    1.840540869    5.557116227 CORE 0      o       O   0.513
O        0.000000000    5.557116227    1.840540869 CORE 0      o       O   0.513
O        0.000000000    5.557116227    5.557116227 CORE 0      o       O   0.513
O        3.698828548    1.840505077    1.840505077 CORE 0      o       O   0.513
O        3.698828548    1.840505077    5.557152018 CORE 0      o       O   0.513
O        3.698828548    5.557152018    1.840505077 CORE 0      o       O   0.513
O        3.698828548    5.557152018    5.557152018 CORE 0      o       O   0.513
O        1.840540869    7.397657095    1.840540869 CORE 0      o       O   0.513
O        1.840540869    7.397657095    5.557116227 CORE 0      o       O   0.513
O        1.840505077    3.698828548    1.840505077 CORE 0      o       O   0.513
O        1.840505077    3.698828548    5.557152018 CORE 0      o       O   0.513
O        5.557116227    7.397657095    1.840540869 CORE 0      o       O   0.513
O        5.557116227    7.397657095    5.557116227 CORE 0      o       O   0.513
O        5.557152018    3.698828548    1.840505077 CORE 0      o       O   0.513
O        5.557152018    3.698828548    5.557152018 CORE 0      o       O   0.513
end
end
